<?xml version="1.0" encoding="UTF-8"?>
<module xmlns="http://www.xml-cml.org/schema" xmlns:cc="http://www.xml-cml.org/dictionary/compchem/" xmlns:cml="http://www.xml-cml.org/schema" xmlns:cmlx="http://www.xml-cml.org/schema/cmlx" xmlns:compchem="http://www.xml-cml.org/dictionary/compchem/" xmlns:convention="http://www.xml-cml.org/convention/" xmlns:g="http://www.iochem-bd.org/dictionary/gaussian/" xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/" xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/" xmlns:si="http://www.xml-cml.org/unit/si/" xmlns:xi="http://www.w3.org/2001/XInclude" xmlns:xsd="http://www.w3.org/2001/XMLSchema" convention="convention:compchem" id="gaussian.log">
   <module dictRef="cc:jobList" id="jobList1">
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 16</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-ENVY</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">SGERVASONI</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">NEW-compoundopt 6-31G**</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">ES64L-G16RevA.03</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">26-Nov-2025</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 16</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">25-Dec-2016</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">ES64L-G16RevA.03</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:nactiveatoms">
                  <scalar dataType="xsd:integer">70</scalar>
               </parameter>
               <parameter dictRef="cc:natoms">
                  <scalar dataType="xsd:integer">70</scalar>
               </parameter>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 7F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">6-31G(d,p)</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RB3LYP</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">6-31G(d,p)</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#N</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">B3LYP/6-31G(d,p)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">SCF(Conver=8)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">SCRF=(PCM,Solvent=Water)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Opt(Tight)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NoSymm</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Int=UltraFine</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Freq=NoRaman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">SCF=XQC</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Test</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol" formalCharge="-1" id="zmat" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="F" id="a1" x3="3.0850" y3="3.0630" z3="0.8760"/>
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                  <atom elementType="O" id="a4" x3="-2.9460" y3="0.3300" z3="-1.8110"/>
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                  <atom elementType="H" id="a52" x3="1.4530" y3="-0.9440" z3="-0.0570"/>
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                  <atom elementType="H" id="a54" x3="1.9120" y3="1.9090" z3="-2.5500"/>
                  <atom elementType="H" id="a55" x3="2.1640" y3="3.0700" z3="-1.2550"/>
                  <atom elementType="H" id="a56" x3="8.0720" y3="-2.3110" z3="-0.1830"/>
                  <atom elementType="H" id="a57" x3="-2.5140" y3="2.2740" z3="-2.2710"/>
                  <atom elementType="H" id="a58" x3="-2.3790" y3="1.8810" z3="-0.5270"/>
                  <atom elementType="H" id="a59" x3="3.6640" y3="-0.9300" z3="-1.1450"/>
                  <atom elementType="H" id="a60" x3="5.5400" y3="2.7370" z3="1.6200"/>
                  <atom elementType="H" id="a61" x3="-1.0470" y3="-0.0090" z3="-3.2180"/>
                  <atom elementType="H" id="a62" x3="-4.5720" y3="2.3140" z3="-1.0560"/>
                  <atom elementType="H" id="a63" x3="-7.7310" y3="-1.8410" z3="2.1820"/>
                  <atom elementType="H" id="a64" x3="-8.2460" y3="-2.3250" z3="0.5350"/>
                  <atom elementType="H" id="a65" x3="-10.0280" y3="-1.7490" z3="2.6130"/>
                  <atom elementType="H" id="a66" x3="-6.1550" y3="-2.2530" z3="0.0510"/>
                  <atom elementType="H" id="a67" x3="-6.6390" y3="2.0690" z3="0.0950"/>
                  <atom elementType="H" id="a68" x3="-10.6940" y3="-2.6670" z3="0.3340"/>
                  <atom elementType="H" id="a69" x3="-10.5580" y3="-1.0140" z3="-0.3280"/>
                  <atom elementType="H" id="a70" x3="-12.6630" y3="-1.5350" z3="0.3170"/>
               </atomArray>
               <bondArray/>
               <formula concise="C29H28F2N3O8"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">556.3224063999997</scalar>
               </property>
               <list cmlx:templateRef="charge">
                  <list>
                     <scalar dataType="xsd:integer" dictRef="g:charge">-1</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:mult">1</scalar>
                  </list>
               </list>
            <formula convention="iupac:inchi" inline="InChI=1/29C.2F.3N.8O.28H">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;1;2;11;12;13;3;4;5;6;7;8;9;10;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60;61;62;63;64;65;66;67;68;69;70/rA:70nF0F0O0O0O0O0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.085,3.063,.876;-3.904,-2.178,-1.177;-.503,.781,-3.058;-2.946,.33,-1.811;7.81,1.643,1.877;10.128,.53,1.38;10.026,-1.753,1.462;-9.776,.166,1.893;-12.048,-1.3,1.033;-8.571,1.949,1.177;6.235,-1.384,-.353;1.977,1.026,-.645;-7.822,-.271,.851;5.74,-2.523,-1.156;5.822,-3.932,-.645;4.487,-3.259,-.779;-.722,1.195,-1.708;-.292,.072,-.756;.125,2.446,-1.442;5.408,-.264,-.056;1.211,-.21,-.836;1.626,2.153,-1.519;3.299,.952,-.188;7.534,-1.417,.116;-2.21,1.508,-1.546;4.079,-.164,-.5;5.927,.799,.715;8.122,-.466,.852;3.83,1.99,.573;7.329,.738,1.207;5.144,1.917,1.027;9.513,-.666,1.261;-4.145,.182,-1.157;-4.616,-1.093,-.844;-4.891,1.307,-.805;-6.58,-.118,.172;-8.312,-1.546,1.301;-9.748,-1.252,1.678;-5.834,-1.243,-.179;-6.108,1.157,-.141;-8.687,.736,1.272;-10.741,-1.602,.578;5.921,-2.375,-2.216;6.191,-4.107,.358;6.067,-4.712,-1.355;3.835,-3.589,-1.578;3.975,-3.018,.145;-.818,-.861,-.989;-.549,.344,.277;-.108,2.849,-.449;-.111,3.226,-2.177;1.453,-.944,-.057;1.454,-.657,-1.807;1.912,1.909,-2.55;2.164,3.07,-1.255;8.072,-2.311,-.183;-2.514,2.274,-2.271;-2.379,1.881,-.527;3.664,-.93,-1.145;5.54,2.737,1.62;-1.047,-.009,-3.218;-4.572,2.314,-1.056;-7.731,-1.841,2.182;-8.246,-2.325,.535;-10.028,-1.749,2.613;-6.155,-2.253,.051;-6.639,2.069,.095;-10.694,-2.667,.334;-10.558,-1.014,-.328;-12.663,-1.535,.317;</scalar>
</formula>
</molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g16</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/usr/local/g16/l1.exe "/home/sgervasoni/cadazolid_-1/geom/Gau-1420779.inp" -scrdir="/home/sgervasoni/cadazolid_-1/geom/"</array>
               </module>
               <module cmlx:templateRef="l1" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l1.end">
                     <array dataType="xsd:string" dictRef="g:kk" size="1">NProcShared=48</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">Mem=54Gb</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">Chk=mol</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#N B3LYP/6-31G(d,p) SCF(Conver=8) SCRF=(PCM,Solvent=Water) Opt(Tight)</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=10,18=20,19=15,26=6,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=1,6=6,7=101,11=2,25=1,30=1,70=2201,71=1,72=1,74=-5,75=-5/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,6=8,8=3,13=1,38=5,53=1/2,8</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=10,18=20,19=15,26=6/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=1,6=6,7=101,11=2,25=1,30=1,70=2205,71=1,72=1,74=-5,75=-5/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,6=8,8=3,13=1,38=5,53=1/2,8</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=10,18=20,19=15,26=6/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,19=2,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">NEW-compound opt 6-31G**</scalar>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101"/>
                     <scalar dataType="xsd:string" dictRef="x:l101"/>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Berny optimization.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="75">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 R62 R63 R64 R65 R66 R67 R68 R69 R70 R71 R72 R73 R74 R75</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="75">1 2 3 3 4 4 5 6 7 8 8 9 9 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 17 17 17 18 18 18 19 19 19 20 20 21 21 22 22 23 23 24 24 25 25 26 27 27 28 28 29 31 33 33 34 35 35 36 36 37 37 37 38 38 39 40 42 42</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="75">29 34 17 61 25 33 30 32 32 38 41 42 70 41 14 20 24 21 22 23 36 37 41 15 16 43 16 44 45 46 47 18 19 25 21 48 49 22 50 51 26 27 52 53 54 55 26 29 28 56 57 58 59 30 31 30 32 31 60 34 35 39 40 62 39 40 38 63 64 42 65 66 67 68 69</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="75">1.341 1.3398 1.4289 0.9724 1.4141 1.3738 1.2245 1.3501 1.2187 1.4345 1.3771 1.4165 0.9727 1.2222 1.4789 1.4236 1.3815 1.4666 1.4687 1.4007 1.4237 1.4381 1.3927 1.501 1.5013 1.0855 1.501 1.083 1.0828 1.0828 1.0835 1.5337 1.534 1.5292 1.5313 1.0961 1.0987 1.5313 1.0967 1.0974 1.4048 1.412 1.0973 1.0962 1.0974 1.0955 1.3969 1.3923 1.3386 1.0854 1.0976 1.0982 1.084 1.4871 1.4001 1.4848 1.4636 1.3921 1.0867 1.3948 1.395 1.3958 1.3944 1.0857 1.3948 1.3951 1.5135 1.0958 1.0945 1.5227 1.0953 1.0845 1.0814 1.0936 1.0955</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="75">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="133">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 A114 A115 A116 A117 A118 A119 A120 A121 A122 A123 A124 A125 A126 A127 A128 A129 A130 A131 A132 A133</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="133">17 25 38 42 14 14 20 21 21 22 36 36 37 11 11 11 15 16 14 14 16 16 44 14 14 15 15 46 3 3 3 18 18 19 17 17 17 21 21 48 17 17 17 22 22 50 11 11 26 12 12 12 18 18 52 12 12 12 19 19 54 12 12 26 11 11 28 4 4 4 17 17 57 20 20 23 20 20 30 24 24 30 1 1 23 5 5 27 27 27 29 6 6 7 4 4 34 2 2 33 33 33 40 13 13 39 13 13 13 38 38 63 8 8 8 37 37 42 34 34 36 35 35 36 8 8 10 9 9 9 38 38 68</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="133">3 4 8 9 11 11 11 12 12 12 13 13 13 14 14 14 14 14 15 15 15 15 15 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 32 32 32 33 33 33 34 34 34 35 35 35 36 36 36 37 37 37 37 37 37 38 38 38 38 38 38 39 39 39 40 40 40 41 41 41 42 42 42 42 42 42</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="133">61 33 41 70 20 24 24 22 23 23 37 41 41 15 16 43 43 43 44 45 44 45 45 46 47 46 47 47 18 19 25 19 25 25 21 48 49 48 49 49 22 50 51 50 51 51 26 27 27 18 52 53 52 53 53 19 54 55 54 55 55 26 29 29 28 56 56 17 57 58 57 58 58 23 59 59 30 31 31 30 32 32 23 31 31 27 28 28 29 60 60 7 28 28 34 35 35 33 39 39 40 62 62 39 40 40 38 63 64 63 64 64 37 42 65 42 65 65 36 66 66 36 67 67 10 13 13 38 68 69 68 69 69</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="133">107.763 117.0522 109.034 107.1838 121.6528 118.7288 119.6184 116.3821 119.4004 117.4023 122.8016 127.4664 109.5627 121.3196 121.371 111.6789 116.8281 116.8232 119.0515 117.7301 117.2695 117.7532 114.4426 117.8191 119.9667 117.6958 116.3507 114.3639 109.3485 108.3896 107.9704 109.5534 110.9116 110.6091 112.1844 110.9014 109.6788 107.6468 108.9231 107.3578 112.1153 109.8387 110.167 108.911 108.2475 107.431 122.6609 119.517 117.822 110.5261 110.8596 110.0736 107.6106 109.8122 107.8888 110.5581 109.0364 112.4294 110.1971 108.0062 106.5314 119.7589 119.9264 120.3146 125.6433 113.0937 121.2586 108.4273 108.2658 112.1315 110.0215 108.5157 109.4648 120.9678 119.9977 118.9273 119.756 121.1483 119.0957 118.2266 118.2968 123.4764 120.5418 119.5157 119.9424 121.4042 121.357 117.2387 119.8048 121.3559 118.8393 125.7223 109.6637 124.6139 120.0027 119.9986 119.9987 120.3343 119.6775 119.9882 120.0077 122.1756 117.7927 119.9952 120.0227 119.982 103.2381 108.0348 113.0457 110.7991 111.7032 109.8218 104.3518 108.8301 108.398 113.2131 111.5338 110.2233 119.9964 117.3503 122.6511 120.0269 116.2155 123.7557 121.3915 109.1593 129.4324 108.7036 108.5993 107.7796 110.9161 111.4164 109.33</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="133">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="199">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 D186 D187 D188 D189 D190 D191 D192 D193 D194 D195 D196 D197 D198 D199</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="199">61 61 61 33 33 33 25 25 41 41 41 38 38 70 70 70 20 20 20 24 24 24 14 14 24 24 14 14 20 20 22 22 22 23 23 23 21 21 21 23 23 23 21 21 22 22 37 37 41 41 36 36 36 41 41 41 36 36 37 37 11 11 43 43 11 11 43 43 44 44 45 45 3 3 3 19 19 19 25 25 25 3 3 3 18 18 18 25 25 25 3 3 3 18 18 18 19 19 19 17 17 17 48 48 48 49 49 49 17 17 17 50 50 50 51 51 51 11 11 27 27 11 11 26 26 12 12 29 29 12 12 26 26 11 11 56 56 20 20 31 31 20 20 30 30 24 24 32 32 24 24 30 30 1 1 23 23 4 4 35 35 4 4 34 34 2 2 33 33 33 33 62 62 13 13 40 40 13 13 39 39 13 13 13 63 63 63 64 64 64 8 8 8 37 37 37 65 65 65</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="199">3 3 3 4 4 4 4 4 8 8 8 8 8 9 9 9 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 23 23 23 23 23 23 23 23 24 24 24 24 27 27 27 27 27 27 27 27 28 28 28 28 28 28 28 28 29 29 29 29 33 33 33 33 33 33 33 33 34 34 34 34 35 35 35 35 36 36 36 36 36 36 36 36 37 37 37 37 37 37 37 37 37 38 38 38 38 38 38 38 38 38</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="199">17 17 17 25 25 25 33 33 38 38 38 41 41 42 42 42 14 14 14 14 14 14 20 20 20 20 24 24 24 24 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 36 36 36 36 37 37 37 37 37 37 41 41 41 41 15 15 15 15 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 25 25 25 25 25 25 25 25 25 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 26 26 26 26 27 27 27 27 26 26 26 26 29 29 29 29 28 28 28 28 30 30 30 30 31 31 31 31 30 30 30 30 32 32 32 32 31 31 31 31 34 34 34 34 35 35 35 35 39 39 39 39 40 40 40 40 39 39 39 39 40 40 40 40 38 38 38 38 38 38 38 38 38 42 42 42 42 42 42 42 42 42</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="199">18 19 25 17 57 58 34 35 37 42 65 10 13 38 68 69 15 16 43 15 16 43 26 27 26 27 28 56 28 56 18 52 53 18 52 53 19 54 55 19 54 55 26 29 26 29 39 40 39 40 38 63 64 38 63 64 8 10 8 10 44 45 44 45 46 47 46 47 46 47 46 47 21 48 49 21 48 49 21 48 49 22 50 51 22 50 51 22 50 51 4 57 58 4 57 58 4 57 58 12 52 53 12 52 53 12 52 53 12 54 55 12 54 55 12 54 55 23 59 23 59 30 31 30 31 20 59 20 59 1 31 1 31 30 32 30 32 5 28 5 28 29 60 29 60 5 27 5 27 6 7 6 7 27 60 27 60 2 39 2 39 40 62 40 62 36 66 36 66 36 67 36 67 34 66 34 66 35 67 35 67 8 42 65 8 42 65 8 42 65 9 68 69 9 68 69 9 68 69</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="199">60.9036 -179.7198 -59.8661 150.2968 -90.3629 30.5045 -149.9804 29.9699 19.5448 -101.5936 138.517 171.2983 -10.0603 -179.7541 -58.9834 59.3552 -125.9032 -54.2409 89.9623 54.1042 125.7666 -90.0302 0.0049 179.9923 179.9974 -0.0152 -179.9974 0.7669 0.0099 -179.2258 -53.3688 -172.6033 68.1071 156.2677 37.0332 -82.2564 53.3925 -67.9041 174.1875 -155.6369 83.0666 -34.8418 30.0863 -149.9808 -119.9811 59.9518 5.2301 -174.6917 179.9947 0.073 -168.4177 74.1803 -47.5592 15.9904 -101.4116 136.849 -179.7936 -1.2952 -4.4624 174.036 4.0954 -141.672 146.4976 0.7302 141.8695 -5.5522 -0.6078 -148.0295 -142.7428 -1.4873 0.1272 141.3826 64.3465 -56.0625 -174.4699 -54.3088 -174.7178 66.8748 -176.692 62.899 -55.5084 -64.9703 173.7965 55.6477 54.2775 -66.9557 174.8955 176.8408 55.6077 -62.5411 61.098 -57.133 -176.8726 -58.6904 -176.9213 63.3391 179.5423 61.3114 -58.4282 52.9741 174.1561 -68.6563 175.2521 -63.566 53.6217 -68.643 52.5389 169.7266 -52.9345 67.6722 -176.3278 68.831 -170.5622 -54.5623 -174.6581 -54.0513 61.9486 -179.982 -3.788 0.0304 176.2243 0.031 179.9832 -179.9809 -0.0287 179.9393 3.7053 0.0067 -176.2274 0.1159 -179.9789 -179.9516 -0.0464 -0.0198 -179.8537 179.1577 -0.6762 179.9514 -0.04 -0.0017 -179.9931 -0.0099 -179.9941 179.9425 -0.0416 -179.9576 0.0338 -0.133 179.8584 150.0445 -30.0315 -29.78 150.144 179.954 -0.0615 0.0478 -179.9677 0.0566 179.9728 -179.8937 0.0225 -179.992 1.8283 -0.0417 -178.2214 179.9359 0.4506 0.0192 -179.4662 0.0192 -179.5055 178.2776 -1.2471 -179.9635 -0.5064 -0.0417 179.4154 179.9443 -0.5686 0.0225 179.5096 -21.1379 97.0418 -137.9578 94.3028 -147.5175 -22.5172 -142.9049 -24.7252 100.2751 -64.892 175.7758 53.7334 179.5636 60.2313 -61.811 53.8586 -65.4737 172.484</array>
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                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301.basis" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">70</scalar>
                  <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                  <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                  <scalar dataType="xsd:string" dictRef="g:big">T</scalar>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Berny optimization.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.localminsaddle">
                     <scalar cmlx:templateRef="r" dataType="xsd:string" dictRef="cc:minmaxts">local minimum</scalar>
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                     <array cmlx:templateRef="junk" dataType="xsd:string" dictRef="x:junk1" size="7">All quantities printed in internal units (Hartrees-Bohrs-Radians)</array>
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                        <array dataType="xsd:integer" dictRef="g:atom1" size="133">17 25 38 42 14 14 20 21 21 22 36 36 37 11 11 11 15 16 14 14 16 16 44 14 14 15 15 46 3 3 3 18 18 19 17 17 17 21 21 48 17 17 17 22 22 50 11 11 26 12 12 12 18 18 52 12 12 12 19 19 54 12 12 26 11 11 28 4 4 4 17 17 57 20 20 23 20 20 30 24 24 30 1 1 23 5 5 27 27 27 29 6 6 7 4 4 34 2 2 33 33 33 40 13 13 39 13 13 13 38 38 63 8 8 8 37 37 42 34 34 36 35 35 36 8 8 10 9 9 9 38 38 68</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="133">3 4 8 9 11 11 11 12 12 12 13 13 13 14 14 14 14 14 15 15 15 15 15 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 32 32 32 33 33 33 34 34 34 35 35 35 36 36 36 37 37 37 37 37 37 38 38 38 38 38 38 39 39 39 40 40 40 41 41 41 42 42 42 42 42 42</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="133">61 33 41 70 20 24 24 22 23 23 37 41 41 15 16 43 43 43 44 45 44 45 45 46 47 46 47 47 18 19 25 19 25 25 21 48 49 48 49 49 22 50 51 50 51 51 26 27 27 18 52 53 52 53 53 19 54 55 54 55 55 26 29 29 28 56 56 17 57 58 57 58 58 23 59 59 30 31 31 30 32 32 23 31 31 27 28 28 29 60 60 7 28 28 34 35 35 33 39 39 40 62 62 39 40 40 38 63 64 63 64 64 37 42 65 42 65 65 36 66 66 36 67 67 10 13 13 38 68 69 68 69 69</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="133">106.2358 118.592 110.4464 107.7663 120.612 119.9348 119.1986 112.0949 117.4804 116.7051 122.4952 125.7821 110.947 119.6215 119.8113 113.3893 117.1192 117.0085 118.1151 117.0315 117.2332 119.081 114.6035 117.6031 117.068 119.2548 117.0983 114.9848 110.4713 106.6692 108.6442 109.1132 111.644 110.1769 111.8996 109.731 109.1168 109.3766 109.212 107.3963 111.7079 109.1625 109.42 109.3162 109.1923 107.965 121.1946 118.2429 120.5518 110.3926 108.5906 111.5202 109.1437 109.388 107.7363 110.9568 109.8284 109.0876 109.5232 109.5188 107.8674 123.3328 120.1874 116.4055 126.4627 116.0197 117.5154 106.5647 109.8041 110.3573 109.7694 111.2068 109.1098 121.5858 119.1251 119.2825 123.1265 117.8488 119.0247 118.4876 115.569 125.942 118.5794 118.6572 122.7573 119.2915 126.334 114.374 120.8071 118.6098 120.5677 126.6363 118.0575 115.3041 116.5045 126.2235 117.2706 118.3196 118.9924 122.6878 121.1913 120.175 118.632 118.88 122.3689 118.7382 101.9007 111.4365 110.9317 111.9055 111.8894 108.6985 104.3408 110.2587 107.1318 113.7087 111.493 109.6024 119.546 117.8507 122.6021 120.5638 119.6481 119.7857 121.8776 109.398 128.7244 108.248 111.8641 112.05 107.8828 108.8454 107.8334</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="133">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="198">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 D186 D187 D188 D189 D190 D191 D192 D193 D194 D195 D196 D197 D198</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="198">61 61 61 33 33 33 25 25 41 41 41 38 38 70 70 70 20 20 20 24 24 24 14 14 24 24 14 14 20 20 22 22 22 23 23 23 21 21 21 23 23 23 21 21 22 22 37 37 41 41 36 36 36 41 41 41 36 36 37 37 11 11 43 43 11 11 43 43 44 44 45 45 3 3 3 19 19 19 25 25 25 3 3 3 18 18 18 25 25 25 3 3 3 18 18 18 19 19 19 17 17 17 48 48 48 49 49 49 17 17 17 50 50 50 51 51 51 11 11 27 27 11 11 26 26 12 12 29 29 12 12 26 26 11 11 56 56 20 20 31 31 20 20 30 30 24 24 32 32 24 24 30 30 1 1 23 23 4 4 35 35 4 4 34 34 2 2 33 33 33 33 62 62 13 13 40 40 13 13 39 39 13 13 13 63 63 63 64 64 64 8 8 8 37 37 37 65 65</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="198">3 3 3 4 4 4 4 4 8 8 8 8 8 9 9 9 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 23 23 23 23 23 23 23 23 24 24 24 24 27 27 27 27 27 27 27 27 28 28 28 28 28 28 28 28 29 29 29 29 33 33 33 33 33 33 33 33 34 34 34 34 35 35 35 35 36 36 36 36 36 36 36 36 37 37 37 37 37 37 37 37 37 38 38 38 38 38 38 38 38</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="198">17 17 17 25 25 25 33 33 38 38 38 41 41 42 42 42 14 14 14 14 14 14 20 20 20 20 24 24 24 24 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 36 36 36 36 37 37 37 37 37 37 41 41 41 41 15 15 15 15 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 25 25 25 25 25 25 25 25 25 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 26 26 26 26 27 27 27 27 26 26 26 26 29 29 29 29 28 28 28 28 30 30 30 30 31 31 31 31 30 30 30 30 32 32 32 32 31 31 31 31 34 34 34 34 35 35 35 35 39 39 39 39 40 40 40 40 39 39 39 39 40 40 40 40 38 38 38 38 38 38 38 38 38 42 42 42 42 42 42 42 42</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="198">18 19 25 17 57 58 34 35 37 42 65 10 13 38 68 69 15 16 43 15 16 43 26 27 26 27 28 56 28 56 18 52 53 18 52 53 19 54 55 19 54 55 26 29 26 29 39 40 39 40 38 63 64 38 63 64 8 10 8 10 44 45 44 45 46 47 46 47 46 47 46 47 21 48 49 21 48 49 21 48 49 22 50 51 22 50 51 22 50 51 4 57 58 4 57 58 4 57 58 12 52 53 12 52 53 12 52 53 12 54 55 12 54 55 12 54 55 23 59 23 59 30 31 30 31 20 59 20 59 1 31 1 31 30 32 30 32 5 28 5 28 29 60 29 60 5 27 5 27 6 7 6 7 27 60 27 60 2 39 2 39 40 62 40 62 36 66 36 66 36 67 36 67 34 66 34 66 35 67 35 67 8 42 65 8 42 65 8 42 65 9 68 69 9 68 69 9 68</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="198">69.5543 -171.9807 -53.2289 -174.2119 -55.3844 64.9306 175.3366 -5.108 -14.1362 -136.5986 104.1929 -174.7162 5.2552 178.1676 -63.1017 58.1339 -142.4144 -72.1146 72.7764 43.429 113.7288 -101.3803 1.4128 -177.4044 175.612 -3.2052 177.4252 -3.1348 3.186 -177.3741 -58.6289 -178.2437 63.1934 162.096 42.4812 -76.0817 58.4905 -62.7423 179.2297 -161.895 76.8722 -41.1557 12.6986 -164.0509 -124.7153 58.5351 6.03 -172.642 -162.9525 18.3755 174.8883 55.393 -65.8674 -14.6675 -134.1628 104.5768 176.7423 -3.2887 6.681 -173.35 2.4315 -140.941 145.9702 2.5977 141.411 -1.9534 -2.2549 -145.6193 -144.811 1.3328 0.4765 146.6203 63.5358 -58.0693 -175.4875 -53.427 -175.0321 67.5497 -175.4492 62.9458 -54.4724 -66.4832 172.5021 54.5497 52.8668 -68.1479 173.8997 175.7701 54.7554 -63.197 57.6462 -61.2039 177.9582 -64.4263 176.7236 55.8857 174.166 55.3159 -65.522 56.5156 175.7956 -66.5576 178.3245 -62.3956 55.2512 -64.4059 54.8741 172.5209 -55.7186 65.6935 -176.2026 65.2067 -173.3812 -55.2772 -176.8837 -55.4716 62.6323 179.4882 -1.4526 -1.7218 177.3375 0.7417 -179.3183 -178.0834 1.8565 -176.9021 4.0401 -0.039 -179.0967 -0.4403 178.6527 -177.4084 1.6846 -0.3774 -179.9673 -179.81 0.6002 -178.3832 1.8604 1.6775 -178.0789 -0.263 178.3165 179.6796 -1.741 178.2246 -2.0391 -2.2324 177.5039 175.4295 -4.0855 -4.1253 176.3598 177.5391 -1.0125 -1.5532 179.8952 -0.3899 179.8032 -179.9864 0.2067 -179.5218 0.0043 0.0305 179.5567 -179.8495 -0.2398 -0.0439 179.5659 -0.4294 -179.8779 -179.9627 0.5887 -179.0733 1.3363 -0.3525 -179.9429 179.2597 -1.2925 0.5859 -179.9663 16.7074 136.8804 -98.5976 135.8711 -103.956 20.5661 -101.8567 18.3162 142.8383 -67.9809 170.7929 54.0395 175.2469 54.0206 -62.7328 49.7137 -71.5125</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="198">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom" formalCharge="-1" id="mol.l202.orient" spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="F" id="a1" x3="3.0850" y3="3.0630" z3="0.8760">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F" id="a2" x3="-3.9040" y3="-2.1780" z3="-1.1770">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a3" x3="-0.5030" y3="0.7810" z3="-3.0580">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a4" x3="-2.9460" y3="0.3300" z3="-1.8110">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a5" x3="7.8100" y3="1.6430" z3="1.8770">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a6" x3="10.1280" y3="0.5300" z3="1.3800">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a7" x3="10.0260" y3="-1.7530" z3="1.4620">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a8" x3="-9.7760" y3="0.1660" z3="1.8930">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a9" x3="-12.0480" y3="-1.3000" z3="1.0330">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a10" x3="-8.5710" y3="1.9490" z3="1.1770">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a11" x3="6.2350" y3="-1.3840" z3="-0.3530">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a12" x3="1.9770" y3="1.0260" z3="-0.6450">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a13" x3="-7.8220" y3="-0.2710" z3="0.8510">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a14" x3="5.7400" y3="-2.5230" z3="-1.1560">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a15" x3="5.8220" y3="-3.9320" z3="-0.6450">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a16" x3="4.4870" y3="-3.2590" z3="-0.7790">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
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                        <bondArray/>
                        <formula concise="C29H28F2N3O8"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">556.3224063999997</scalar>
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                     <formula convention="iupac:inchi" inline="InChI=1/29C.2F.3N.8O.28H">
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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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                  </module>
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               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
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                        <bondArray/>
                        <formula concise="C29H28F2N3O8"/>
                        <property dictRef="cml:molmass">
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                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.013359937</scalar>
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               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l50X">
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                  <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-2087.84111647</scalar>
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            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT265958.700S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2025-11-26T12:37:22.000</scalar>
               </property>
               <property>
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                     <list cmlx:templateRef="row">
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                        <array dataType="xsd:string" dictRef="cc:elementType" size="70">F F O O O O O O O O N N N C C C C C C C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H</array>
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                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">-1.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
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                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">Charge = -1 Multiplicity = 1</scalar>
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               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Berny optimization.</scalar>
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                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="75">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 R62 R63 R64 R65 R66 R67 R68 R69 R70 R71 R72 R73 R74 R75</array>
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                        <array dataType="xsd:integer" dictRef="g:atom2" size="75">29 34 17 61 25 33 30 32 32 38 41 42 70 41 14 20 24 21 22 23 36 37 41 15 16 43 16 44 45 46 47 18 19 25 21 48 49 22 50 51 26 27 52 53 54 55 26 29 28 56 57 58 59 30 31 30 32 31 60 34 35 39 40 62 39 40 38 63 64 42 65 66 67 68 69</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="75">1.3614 1.3519 1.434 0.9694 1.4331 1.364 1.245 1.256 1.2663 1.4503 1.3601 1.4186 0.9663 1.2157 1.4511 1.3969 1.3645 1.4666 1.4779 1.4026 1.4145 1.4613 1.3793 1.5041 1.5096 1.0879 1.5069 1.0847 1.0848 1.0853 1.0851 1.5412 1.5331 1.5316 1.5304 1.0949 1.0963 1.5295 1.0957 1.0953 1.4096 1.4105 1.0929 1.1023 1.101 1.0881 1.3984 1.4197 1.3705 1.0823 1.097 1.0967 1.0796 1.4861 1.4075 1.4598 1.5449 1.37 1.0838 1.4003 1.3967 1.3829 1.3967 1.0832 1.4061 1.4017 1.5368 1.0922 1.0978 1.5143 1.0946 1.0824 1.0798 1.101 1.0997</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="75">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="133">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 A114 A115 A116 A117 A118 A119 A120 A121 A122 A123 A124 A125 A126 A127 A128 A129 A130 A131 A132 A133</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="133">17 25 38 42 14 14 20 21 21 22 36 36 37 11 11 11 15 16 14 14 16 16 44 14 14 15 15 46 3 3 3 18 18 19 17 17 17 21 21 48 17 17 17 22 22 50 11 11 26 12 12 12 18 18 52 12 12 12 19 19 54 12 12 26 11 11 28 4 4 4 17 17 57 20 20 23 20 20 30 24 24 30 1 1 23 5 5 27 27 27 29 6 6 7 4 4 34 2 2 33 33 33 40 13 13 39 13 13 13 38 38 63 8 8 8 37 37 42 34 34 36 35 35 36 8 8 10 9 9 9 38 38 68</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="133">3 4 8 9 11 11 11 12 12 12 13 13 13 14 14 14 14 14 15 15 15 15 15 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 32 32 32 33 33 33 34 34 34 35 35 35 36 36 36 37 37 37 37 37 37 38 38 38 38 38 38 39 39 39 40 40 40 41 41 41 42 42 42 42 42 42</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="133">61 33 41 70 20 24 24 22 23 23 37 41 41 15 16 43 43 43 44 45 44 45 45 46 47 46 47 47 18 19 25 19 25 25 21 48 49 48 49 49 22 50 51 50 51 51 26 27 27 18 52 53 52 53 53 19 54 55 54 55 55 26 29 29 28 56 56 17 57 58 57 58 58 23 59 59 30 31 31 30 32 32 23 31 31 27 28 28 29 60 60 7 28 28 34 35 35 33 39 39 40 62 62 39 40 40 38 63 64 63 64 64 37 42 65 42 65 65 36 66 66 36 67 67 10 13 13 38 68 69 68 69 69</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="133">106.2358 118.592 110.4464 107.7663 120.612 119.9348 119.1986 112.0949 117.4804 116.7051 122.4952 125.7821 110.947 119.6215 119.8113 113.3893 117.1192 117.0085 118.1151 117.0315 117.2332 119.081 114.6035 117.6031 117.068 119.2548 117.0983 114.9848 110.4713 106.6692 108.6442 109.1132 111.644 110.1769 111.8996 109.731 109.1168 109.3766 109.212 107.3963 111.7079 109.1625 109.42 109.3162 109.1923 107.965 121.1946 118.2429 120.5518 110.3926 108.5906 111.5202 109.1437 109.388 107.7363 110.9568 109.8284 109.0876 109.5232 109.5188 107.8674 123.3328 120.1874 116.4055 126.4627 116.0197 117.5154 106.5647 109.8041 110.3573 109.7694 111.2068 109.1098 121.5858 119.1251 119.2825 123.1265 117.8488 119.0247 118.4876 115.569 125.942 118.5794 118.6572 122.7573 119.2915 126.334 114.374 120.8071 118.6098 120.5677 126.6363 118.0575 115.3041 116.5045 126.2235 117.2706 118.3196 118.9924 122.6878 121.1913 120.175 118.632 118.88 122.3689 118.7382 101.9007 111.4365 110.9317 111.9055 111.8894 108.6985 104.3408 110.2587 107.1318 113.7087 111.493 109.6024 119.546 117.8507 122.6021 120.5638 119.6481 119.7857 121.8776 109.398 128.7244 108.248 111.8641 112.05 107.8828 108.8454 107.8334</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="133">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="199">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 D186 D187 D188 D189 D190 D191 D192 D193 D194 D195 D196 D197 D198 D199</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="199">61 61 61 33 33 33 25 25 41 41 41 38 38 70 70 70 20 20 20 24 24 24 14 14 24 24 14 14 20 20 22 22 22 23 23 23 21 21 21 23 23 23 21 21 22 22 37 37 41 41 36 36 36 41 41 41 36 36 37 37 11 11 43 43 11 11 43 43 44 44 45 45 3 3 3 19 19 19 25 25 25 3 3 3 18 18 18 25 25 25 3 3 3 18 18 18 19 19 19 17 17 17 48 48 48 49 49 49 17 17 17 50 50 50 51 51 51 11 11 27 27 11 11 26 26 12 12 29 29 12 12 26 26 11 11 56 56 20 20 31 31 20 20 30 30 24 24 32 32 24 24 30 30 1 1 23 23 4 4 35 35 4 4 34 34 2 2 33 33 33 33 62 62 13 13 40 40 13 13 39 39 13 13 13 63 63 63 64 64 64 8 8 8 37 37 37 65 65 65</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="199">3 3 3 4 4 4 4 4 8 8 8 8 8 9 9 9 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 23 23 23 23 23 23 23 23 24 24 24 24 27 27 27 27 27 27 27 27 28 28 28 28 28 28 28 28 29 29 29 29 33 33 33 33 33 33 33 33 34 34 34 34 35 35 35 35 36 36 36 36 36 36 36 36 37 37 37 37 37 37 37 37 37 38 38 38 38 38 38 38 38 38</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="199">17 17 17 25 25 25 33 33 38 38 38 41 41 42 42 42 14 14 14 14 14 14 20 20 20 20 24 24 24 24 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 36 36 36 36 37 37 37 37 37 37 41 41 41 41 15 15 15 15 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 25 25 25 25 25 25 25 25 25 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 26 26 26 26 27 27 27 27 26 26 26 26 29 29 29 29 28 28 28 28 30 30 30 30 31 31 31 31 30 30 30 30 32 32 32 32 31 31 31 31 34 34 34 34 35 35 35 35 39 39 39 39 40 40 40 40 39 39 39 39 40 40 40 40 38 38 38 38 38 38 38 38 38 42 42 42 42 42 42 42 42 42</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="199">18 19 25 17 57 58 34 35 37 42 65 10 13 38 68 69 15 16 43 15 16 43 26 27 26 27 28 56 28 56 18 52 53 18 52 53 19 54 55 19 54 55 26 29 26 29 39 40 39 40 38 63 64 38 63 64 8 10 8 10 44 45 44 45 46 47 46 47 46 47 46 47 21 48 49 21 48 49 21 48 49 22 50 51 22 50 51 22 50 51 4 57 58 4 57 58 4 57 58 12 52 53 12 52 53 12 52 53 12 54 55 12 54 55 12 54 55 23 59 23 59 30 31 30 31 20 59 20 59 1 31 1 31 30 32 30 32 5 28 5 28 29 60 29 60 5 27 5 27 6 7 6 7 27 60 27 60 2 39 2 39 40 62 40 62 36 66 36 66 36 67 36 67 34 66 34 66 35 67 35 67 8 42 65 8 42 65 8 42 65 9 68 69 9 68 69 9 68 69</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="199">69.5543 -171.9807 -53.2289 -174.2119 -55.3844 64.9306 175.3366 -5.108 -14.1362 -136.5986 104.1929 -174.7162 5.2552 178.1676 -63.1017 58.1339 -142.4144 -72.1146 72.7764 43.429 113.7288 -101.3803 1.4128 -177.4044 175.612 -3.2052 177.4252 -3.1348 3.186 -177.3741 -58.6289 -178.2437 63.1934 162.096 42.4812 -76.0817 58.4905 -62.7423 179.2297 -161.895 76.8722 -41.1557 12.6986 -164.0509 -124.7153 58.5351 6.03 -172.642 -162.9525 18.3755 174.8883 55.393 -65.8674 -14.6675 -134.1628 104.5768 176.7423 -3.2887 6.681 -173.35 2.4315 -140.941 145.9702 2.5977 141.411 -1.9534 -2.2549 -145.6193 -144.811 1.3328 0.4765 146.6203 63.5358 -58.0693 -175.4875 -53.427 -175.0321 67.5497 -175.4492 62.9458 -54.4724 -66.4832 172.5021 54.5497 52.8668 -68.1479 173.8997 175.7701 54.7554 -63.197 57.6462 -61.2039 177.9582 -64.4263 176.7236 55.8857 174.166 55.3159 -65.522 56.5156 175.7956 -66.5576 178.3245 -62.3956 55.2512 -64.4059 54.8741 172.5209 -55.7186 65.6935 -176.2026 65.2067 -173.3812 -55.2772 -176.8837 -55.4716 62.6323 179.4882 -1.4526 -1.7218 177.3375 0.7417 -179.3183 -178.0834 1.8565 -176.9021 4.0401 -0.039 -179.0967 -0.4403 178.6527 -177.4084 1.6846 -0.3774 -179.9673 -179.81 0.6002 -178.3832 1.8604 1.6775 -178.0789 -0.263 178.3165 179.6796 -1.741 178.2246 -2.0391 -2.2324 177.5039 175.4295 -4.0855 -4.1253 176.3598 177.5391 -1.0125 -1.5532 179.8952 -0.3899 179.8032 -179.9864 0.2067 -179.5218 0.0043 0.0305 179.5567 -179.8495 -0.2398 -0.0439 179.5659 -0.4294 -179.8779 -179.9627 0.5887 -179.0733 1.3363 -0.3525 -179.9429 179.2597 -1.2925 0.5859 -179.9663 16.7074 136.8804 -98.5976 135.8711 -103.956 20.5661 -101.8567 18.3162 142.8383 -67.9809 170.7929 54.0395 175.2469 54.0206 -62.7328 49.7137 -71.5125 171.734</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="199">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Berny optimization.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.localminsaddle">
                     <scalar cmlx:templateRef="r" dataType="xsd:string" dictRef="cc:minmaxts">local minimum</scalar>
                     <array cmlx:templateRef="junk" dataType="xsd:string" dictRef="x:junk1" size="9">Step number 1 out of a maximum of 2</array>
                     <array cmlx:templateRef="junk" dataType="xsd:string" dictRef="x:junk1" size="7">All quantities printed in internal units (Hartrees-Bohrs-Radians)</array>
                     <array cmlx:templateRef="junk" dataType="xsd:string" dictRef="x:junk1" size="9">Second derivative matrix not updated -- analytic derivatives used.</array>
                     <array cmlx:templateRef="eigenvaluelist" dataType="xsd:double" dictRef="" size="204">0.00155 0.00186 0.00231 0.00319 0.00356 0.00392 0.00422 0.00466 0.00536 0.00549 0.00581 0.00660 0.00729 0.00799 0.00897 0.00959 0.01122 0.01356 0.01393 0.01477 0.01577 0.01624 0.01660 0.01698 0.01738 0.01761 0.01855 0.01896 0.01899 0.01956 0.02048 0.02061 0.02088 0.02287 0.02371 0.02475 0.02530 0.02606 0.02646 0.02728 0.02831 0.02924 0.03161 0.03263 0.03346 0.03491 0.03695 0.03751 0.03806 0.03925 0.03949 0.04213 0.04224 0.04332 0.04622 0.04640 0.04842 0.04880 0.04944 0.05035 0.05497 0.05767 0.05908 0.05960 0.06066 0.06120 0.06297 0.06661 0.06827 0.06923 0.07050 0.07490 0.07617 0.07746 0.07902 0.08458 0.08625 0.08807 0.08853 0.09162 0.09541 0.09947 0.10018 0.10504 0.11228 0.11447 0.11494 0.11656 0.11888 0.12024 0.12266 0.12287 0.12422 0.13222 0.14391 0.16014 0.16093 0.16393 0.16795 0.16841 0.17102 0.17675 0.18069 0.18155 0.18368 0.18471 0.18684 0.18945 0.19197 0.19392 0.19876 0.20166 0.20605 0.20995 0.21049 0.21120 0.21595 0.21627 0.21848 0.22168 0.22957 0.23008 0.23173 0.23906 0.23912 0.24681 0.25050 0.25278 0.25727 0.25803 0.26438 0.26937 0.27436 0.27482 0.27806 0.28119 0.29407 0.29794 0.30032 0.30427 0.30620 0.31801 0.31895 0.32195 0.32306 0.32411 0.32660 0.32742 0.32849 0.32963 0.33340 0.33471 0.33493 0.33864 0.33934 0.33946 0.34049 0.34280 0.34482 0.34784 0.35070 0.35287 0.35738 0.35853 0.35894 0.36082 0.36111 0.36278 0.36355 0.36615 0.36700 0.36979 0.37096 0.37313 0.37358 0.37737 0.38118 0.38739 0.38915 0.39224 0.39512 0.40664 0.41243 0.43409 0.43803 0.44062 0.44857 0.47119 0.47713 0.48255 0.49067 0.49412 0.49997 0.51391 0.51555 0.52429 0.52639 0.52831 0.54033 0.56436 0.57069 0.73794 0.75284 0.84459</array>
                     <array cmlx:templateRef="junk" dataType="xsd:string" dictRef="x:junk1" size="8">Angle between quadratic step and forces= 78.50 degrees.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00000897 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000000 0.00000000</array>
                     </list>
                  </module>
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                        <array dataType="xsd:integer" dictRef="g:atom1" size="133">17 25 38 42 14 14 20 21 21 22 36 36 37 11 11 11 15 16 14 14 16 16 44 14 14 15 15 46 3 3 3 18 18 19 17 17 17 21 21 48 17 17 17 22 22 50 11 11 26 12 12 12 18 18 52 12 12 12 19 19 54 12 12 26 11 11 28 4 4 4 17 17 57 20 20 23 20 20 30 24 24 30 1 1 23 5 5 27 27 27 29 6 6 7 4 4 34 2 2 33 33 33 40 13 13 39 13 13 13 38 38 63 8 8 8 37 37 42 34 34 36 35 35 36 8 8 10 9 9 9 38 38 68</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="133">3 4 8 9 11 11 11 12 12 12 13 13 13 14 14 14 14 14 15 15 15 15 15 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 32 32 32 33 33 33 34 34 34 35 35 35 36 36 36 37 37 37 37 37 37 38 38 38 38 38 38 39 39 39 40 40 40 41 41 41 42 42 42 42 42 42</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="133">61 33 41 70 20 24 24 22 23 23 37 41 41 15 16 43 43 43 44 45 44 45 45 46 47 46 47 47 18 19 25 19 25 25 21 48 49 48 49 49 22 50 51 50 51 51 26 27 27 18 52 53 52 53 53 19 54 55 54 55 55 26 29 29 28 56 56 17 57 58 57 58 58 23 59 59 30 31 31 30 32 32 23 31 31 27 28 28 29 60 60 7 28 28 34 35 35 33 39 39 40 62 62 39 40 40 38 63 64 63 64 64 37 42 65 42 65 65 36 66 66 36 67 67 10 13 13 38 68 69 68 69 69</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="133">106.2358 118.592 110.4464 107.7663 120.612 119.9348 119.1986 112.0949 117.4804 116.7051 122.4952 125.7821 110.947 119.6215 119.8113 113.3893 117.1192 117.0085 118.1151 117.0315 117.2332 119.081 114.6035 117.6031 117.068 119.2548 117.0983 114.9848 110.4713 106.6692 108.6442 109.1132 111.644 110.1769 111.8996 109.731 109.1168 109.3766 109.212 107.3963 111.7079 109.1625 109.42 109.3162 109.1923 107.965 121.1946 118.2429 120.5518 110.3926 108.5906 111.5202 109.1437 109.388 107.7363 110.9568 109.8284 109.0876 109.5232 109.5188 107.8674 123.3328 120.1874 116.4055 126.4627 116.0197 117.5154 106.5647 109.8041 110.3573 109.7694 111.2068 109.1098 121.5858 119.1251 119.2825 123.1265 117.8488 119.0247 118.4876 115.569 125.942 118.5794 118.6572 122.7573 119.2915 126.334 114.374 120.8071 118.6098 120.5677 126.6363 118.0575 115.3041 116.5045 126.2235 117.2706 118.3196 118.9924 122.6878 121.1913 120.175 118.632 118.88 122.3689 118.7382 101.9007 111.4365 110.9317 111.9055 111.8894 108.6985 104.3408 110.2587 107.1318 113.7087 111.493 109.6024 119.546 117.8507 122.6021 120.5638 119.6481 119.7857 121.8776 109.398 128.7244 108.248 111.8641 112.05 107.8828 108.8454 107.8334</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="133">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="198">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 D186 D187 D188 D189 D190 D191 D192 D193 D194 D195 D196 D197 D198</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="198">61 61 61 33 33 33 25 25 41 41 41 38 38 70 70 70 20 20 20 24 24 24 14 14 24 24 14 14 20 20 22 22 22 23 23 23 21 21 21 23 23 23 21 21 22 22 37 37 41 41 36 36 36 41 41 41 36 36 37 37 11 11 43 43 11 11 43 43 44 44 45 45 3 3 3 19 19 19 25 25 25 3 3 3 18 18 18 25 25 25 3 3 3 18 18 18 19 19 19 17 17 17 48 48 48 49 49 49 17 17 17 50 50 50 51 51 51 11 11 27 27 11 11 26 26 12 12 29 29 12 12 26 26 11 11 56 56 20 20 31 31 20 20 30 30 24 24 32 32 24 24 30 30 1 1 23 23 4 4 35 35 4 4 34 34 2 2 33 33 33 33 62 62 13 13 40 40 13 13 39 39 13 13 13 63 63 63 64 64 64 8 8 8 37 37 37 65 65</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="198">3 3 3 4 4 4 4 4 8 8 8 8 8 9 9 9 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 23 23 23 23 23 23 23 23 24 24 24 24 27 27 27 27 27 27 27 27 28 28 28 28 28 28 28 28 29 29 29 29 33 33 33 33 33 33 33 33 34 34 34 34 35 35 35 35 36 36 36 36 36 36 36 36 37 37 37 37 37 37 37 37 37 38 38 38 38 38 38 38 38</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="198">17 17 17 25 25 25 33 33 38 38 38 41 41 42 42 42 14 14 14 14 14 14 20 20 20 20 24 24 24 24 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 36 36 36 36 37 37 37 37 37 37 41 41 41 41 15 15 15 15 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 25 25 25 25 25 25 25 25 25 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 26 26 26 26 27 27 27 27 26 26 26 26 29 29 29 29 28 28 28 28 30 30 30 30 31 31 31 31 30 30 30 30 32 32 32 32 31 31 31 31 34 34 34 34 35 35 35 35 39 39 39 39 40 40 40 40 39 39 39 39 40 40 40 40 38 38 38 38 38 38 38 38 38 42 42 42 42 42 42 42 42</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="198">18 19 25 17 57 58 34 35 37 42 65 10 13 38 68 69 15 16 43 15 16 43 26 27 26 27 28 56 28 56 18 52 53 18 52 53 19 54 55 19 54 55 26 29 26 29 39 40 39 40 38 63 64 38 63 64 8 10 8 10 44 45 44 45 46 47 46 47 46 47 46 47 21 48 49 21 48 49 21 48 49 22 50 51 22 50 51 22 50 51 4 57 58 4 57 58 4 57 58 12 52 53 12 52 53 12 52 53 12 54 55 12 54 55 12 54 55 23 59 23 59 30 31 30 31 20 59 20 59 1 31 1 31 30 32 30 32 5 28 5 28 29 60 29 60 5 27 5 27 6 7 6 7 27 60 27 60 2 39 2 39 40 62 40 62 36 66 36 66 36 67 36 67 34 66 34 66 35 67 35 67 8 42 65 8 42 65 8 42 65 9 68 69 9 68 69 9 68</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="198">69.5543 -171.9807 -53.2289 -174.2119 -55.3844 64.9306 175.3366 -5.108 -14.1362 -136.5986 104.1929 -174.7162 5.2552 178.1676 -63.1017 58.1339 -142.4144 -72.1146 72.7764 43.429 113.7288 -101.3803 1.4128 -177.4044 175.612 -3.2052 177.4252 -3.1348 3.186 -177.3741 -58.6289 -178.2437 63.1934 162.096 42.4812 -76.0817 58.4905 -62.7423 179.2297 -161.895 76.8722 -41.1557 12.6986 -164.0509 -124.7153 58.5351 6.03 -172.642 -162.9525 18.3755 174.8883 55.393 -65.8674 -14.6675 -134.1628 104.5768 176.7423 -3.2887 6.681 -173.35 2.4315 -140.941 145.9702 2.5977 141.411 -1.9534 -2.2549 -145.6193 -144.811 1.3328 0.4765 146.6203 63.5358 -58.0693 -175.4875 -53.427 -175.0321 67.5497 -175.4492 62.9458 -54.4724 -66.4832 172.5021 54.5497 52.8668 -68.1479 173.8997 175.7701 54.7554 -63.197 57.6462 -61.2039 177.9582 -64.4263 176.7236 55.8857 174.166 55.3159 -65.522 56.5156 175.7956 -66.5576 178.3245 -62.3956 55.2512 -64.4059 54.8741 172.5209 -55.7186 65.6935 -176.2026 65.2067 -173.3812 -55.2772 -176.8837 -55.4716 62.6323 179.4882 -1.4526 -1.7218 177.3375 0.7417 -179.3183 -178.0834 1.8565 -176.9021 4.0401 -0.039 -179.0967 -0.4403 178.6527 -177.4084 1.6846 -0.3774 -179.9673 -179.81 0.6002 -178.3832 1.8604 1.6775 -178.0789 -0.263 178.3165 179.6796 -1.741 178.2246 -2.0391 -2.2324 177.5039 175.4295 -4.0855 -4.1253 176.3598 177.5391 -1.0125 -1.5532 179.8952 -0.3899 179.8032 -179.9864 0.2067 -179.5218 0.0043 0.0305 179.5567 -179.8495 -0.2398 -0.0439 179.5659 -0.4294 -179.8779 -179.9627 0.5887 -179.0733 1.3363 -0.3525 -179.9429 179.2597 -1.2925 0.5859 -179.9663 16.7074 136.8804 -98.5976 135.8711 -103.956 20.5661 -101.8567 18.3162 142.8383 -67.9809 170.7929 54.0395 175.2469 54.0206 -62.7328 49.7137 -71.5125</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="198">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">6-31G(d,p)</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 7F)</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:natoms">70</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">70</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">70</scalar>
                     <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                     <scalar dataType="xsd:string" dictRef="g:big">T</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst" dataType="xsd:double" dictRef="cc:rotconst" size="3">0.2823471 0.0178659 0.0170206</array>
                  </module>
               </module>
               <module cmlx:templateRef="l50X">
                  <scalar dataType="xsd:integer" dictRef="cc:ncycle">1</scalar>
                  <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-2087.84111647</scalar>
               </module>
               <module cmlx:templateRef="l1102">
                  <list cmlx:templateRef="l1102">
                     <scalar dataType="xsd:string" dictRef="g:l1102">Symmetrizing basis deriv contribution to polar:</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1102">IMax=3 JMax=2 DiffMx= 0.00D+00</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l1002.minotr">
                  <list cmlx:templateRef="l1002">
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">IDoAtm=11111111111111111111111111111111111111111111111111</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">IDoAtm=11111111111111111111</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">Differentiating once with respect to electric field.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">with respect to dipole field.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">Differentiating once with respect to nuclear coordinates.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">CalDSu exits because no D1Ps are significant.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">There are   213 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">210 vectors produced by pass  0 Test12= 9.44D-14 1.00D-09 XBig12= 5.65D+02 8.12D+00.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">AX will form    96 AO Fock derivatives at one time.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">210 vectors produced by pass  1 Test12= 9.44D-14 1.00D-09 XBig12= 9.63D+01 1.18D+00.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">210 vectors produced by pass  2 Test12= 9.44D-14 1.00D-09 XBig12= 7.08D-01 6.27D-02.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">210 vectors produced by pass  3 Test12= 9.44D-14 1.00D-09 XBig12= 3.07D-03 4.56D-03.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">210 vectors produced by pass  4 Test12= 9.44D-14 1.00D-09 XBig12= 6.60D-06 1.78D-04.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">148 vectors produced by pass  5 Test12= 9.44D-14 1.00D-09 XBig12= 7.71D-09 4.53D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">42 vectors produced by pass  6 Test12= 9.44D-14 1.00D-09 XBig12= 8.09D-12 2.13D-07.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">3 vectors produced by pass  7 Test12= 9.44D-14 1.00D-09 XBig12= 9.03D-15 7.85D-09.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">InvSVY:  IOpt=1 It=  1 EMax= 2.13D-14</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">Solved reduced A of dimension  1243 with   213 vectors.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">Isotropic polarizability for W=    0.000000      473.68 Bohr**3.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">End of Minotr F.D. properties file   721 does not exist.</scalar>
                  </list>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT46561.800S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2025-11-26T13:02:15.000</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="148">-19.14648 -19.13586 -19.09160 -19.04600 -19.04581 -14.39451 -14.39276 -14.34957 -10.34679 -10.27725 -10.26718 -10.26323 -10.25896 -10.24784 -10.24780 -10.24491 -10.24425 -10.24391 -10.24368 -10.23956 -10.23925 -10.23888 -10.23732 -10.22316 -10.21401 -10.21345 -10.20404 -10.20176 -10.19836 -10.19663 -10.19534 -10.19310 -10.19249 -10.19049 -10.18653 -10.18416 -10.16536 -1.22341 -1.21596 -1.12182 -1.07717 -1.03248 -1.02207 -1.02088 -0.99511 -0.98389 -0.97752 -0.96549 -0.94680 -0.89040 -0.86774 -0.86318 -0.84723 -0.80697 -0.79703 -0.77815 -0.76886 -0.76285 -0.76040 -0.74858 -0.74199 -0.71420 -0.69487 -0.65828 -0.65333 -0.64319 -0.64160 -0.63675 -0.63197 -0.62133 -0.60774 -0.60137 -0.58493 -0.57629 -0.56585 -0.55241 -0.54849 -0.54324 -0.53695 -0.53418 -0.52986 -0.51486 -0.50818 -0.50603 -0.50469 -0.49503 -0.49213 -0.48292 -0.48128 -0.47947 -0.47563 -0.46532 -0.46218 -0.46036 -0.45726 -0.45257 -0.44761 -0.44625 -0.44454 -0.43806 -0.43279 -0.43203 -0.42801 -0.42536 -0.42289 -0.41685 -0.41469 -0.41172 -0.40912 -0.39927 -0.39767 -0.39427 -0.38401 -0.38072 -0.37507 -0.37425 -0.37249 -0.36906 -0.36730 -0.36685 -0.36290 -0.35879 -0.35492 -0.35357 -0.35320 -0.34976 -0.34306 -0.34222 -0.33648 -0.33200 -0.31434 -0.31033 -0.30229 -0.30189 -0.28889 -0.28618 -0.27918 -0.27858 -0.26983 -0.25712 -0.25269 -0.23153 -0.21144 -0.20977 -0.20684 -0.20081 -0.19937 -0.18627</array>
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4.90452 5.67481 5.68998</array>
                     <module cmlx:templateRef="mulliken">
                        <module cmlx:templateRef="l601.mullik">
                           <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                           <list cmlx:templateRef="row">
                              <array dataType="xsd:integer" dictRef="cc:serial" size="70">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="70">F F O O O O O O O O N N N C C C C C C C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="70">-0.309091 -0.299646 -0.587630 -0.565397 -0.600144 -0.652231 -0.671994 -0.504481 -0.568312 -0.542924 -0.553175 -0.533252 -0.608702 0.031959 -0.248555 -0.222976 0.211151 -0.188140 -0.179946 0.292253 -0.033934 -0.055607 0.251078 0.098841 0.062682 -0.175571 0.002662 -0.099768 0.325841 0.339986 -0.202479 0.475656 0.312633 0.293834 -0.153916 0.320168 -0.049565 0.128620 -0.197756 -0.120389 0.794085 0.054158 0.145208 0.139989 0.136808 0.134608 0.138794 0.111006 0.107878 0.113450 0.111800 0.120561 0.104221 0.107074 0.125576 0.131609 0.120333 0.121329 0.123541 0.109498 0.325791 0.127035 0.159635 0.148452 0.143999 0.129401 0.127932 0.115200 0.112310 0.336934</array>
                           </list>
                           <scalar dataType="xsd:double" dictRef="x:chargesum">-1.00000</scalar>
                        </module>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges with hydrogens summed into heavy atoms:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="42">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="42">F F O O O O O O O O N N N C C C C C C C C C C C C C C C C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="42">-0.309091 -0.299646 -0.261840 -0.565397 -0.600144 -0.652231 -0.671994 -0.504481 -0.231377 -0.542924 -0.553175 -0.533252 -0.608702 0.177167 0.028242 0.050426 0.211151 0.030744 0.045304 0.292253 0.190849 0.177042 0.251078 0.230450 0.304344 -0.052030 0.002662 -0.099768 0.325841 0.339986 -0.092980 0.475656 0.312633 0.293834 -0.026881 0.320168 0.258523 0.272619 -0.068355 0.007543 0.794085 0.281668</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">-1.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.polariz">
                     <array dataType="xsd:double" dictRef="g:l601.pol.exact" size="6">670.215 11.945 492.315 -0.758 36.544 258.517</array>
                     <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">696.597 14.721 616.919 -2.436 58.390 315.309</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq" dataType="xsd:double" dictRef="g:1716.lowfreq" size="9">-0.0015 0.0005 0.0019 1.3575 4.5535 6.8460 9.6651 15.3091 17.8451</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations" id="default">
                        <array dataType="xsd:integer" dictRef="x:serial" size="204">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="cc:irrep" size="204">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
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